This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(1R,13S,21R)-16,17-dimethoxy-13-oxido-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol

PubChem CID: 163103115

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 75.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 563.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1R,13S,21R)-16,17-dimethoxy-13-oxido-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol
Prediction Hob 1.0
Xlogp 1.4
Molecular Formula C20H21NO6
Prediction Swissadme 1.0
Inchi Key OAZLDYLMBSFNAY-SBHAEUEKSA-N
Fcsp3 0.4
Logs -4.536
Rotatable Bond Count 2.0
Logd 1.483
Compound Name (1R,13S,21R)-16,17-dimethoxy-13-oxido-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-ol
Prediction Hob Swissadme 1.0
Exact Mass 371.137
Formal Charge 0.0
Monoisotopic Mass 371.137
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 371.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -3.246700688888889
Inchi InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
Smiles COC1=C(C2=C(C=C1)[C@H]([C@H]3C4=CC5=C(C=C4CC[N@@+]3(C2)[O-])OCO5)O)OC
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artabotrys Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Chaetomorpha Moniligera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Ophiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Ebenum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Psacalium Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Stachys Plumosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Teclea Sudanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home